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We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
We use a shell model to study the counterion interactions in a colloidal solution. In this shell model, the counterions are restricted to move inside a spherical region about their host colloidal particle. In particular, we apply Monte…
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. The pKw in confined environments has been assessed from…
The free energy of ion solvation can be decomposed into enthalpic and entropic contributions. This helps to understand the connection between the dielectric properties and the underlying forces. We present a simple linear-response model of…
We theoretically investigate electrostatic properties between two charged surfaces with a grafted polyelectrolyte layer in an aqueous electrolyte solution by using the Poisson-Boltzmann approach accounting for ion partitioning. In order to…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
We examine the SPCE and TIP5P water models to study heat capacity effects associated with the hydrophobic hydration and interaction of Xenon particles. We calculate the excess chemical potential for Xenon employing the Widom particle…
In the past five years enormous progress has been made in the ab initio calculations of the optical response of electrons in semiconductors. The calculations include the Coulomb interaction between the excited electron and the hole left…
We use transient absorption spectroscopy to monitor the ionization and dissociation products following two-photon excitation of pure liquid water. The two decay mechanisms occur with similar yield for an excitation energy of 9.3 eV, whereas…
We investigate the effects of inhomogeneities on spin entanglement in many-electron systems from an ab-initio approach. The key quantity in our approach is the local spin entanglement length, which is derived from the local concurrence of…
We investigate the impact of electronic correlations and quantum delocalization onto the static structure factor and static density response function of the strongly coupled electron liquid. In contrast to a classical system, the density…
The effects of the final state interaction phenomenon known as colour reconnection are investigated at centre-of-mass energies in the range sqrt(s) ~ 189-209 GeV using the OPAL detector at LEP. Colour reconnection is expected to affect…
In this work we present an experimental demonstration of the Contextual Subspace Variational Quantum Eigensolver on superconducting quantum hardware. In particular, we compute the potential energy curve for molecular nitrogen, where a…
Molecular dynamics simulations of aqueous electrolytes generally rely on empirical force fields, combining dispersion interactions - described by a truncated Lennard-Jones (LJ) potential - and electrostatic interactions - described by a…
We revisit a model in which the ionization energy of a metal particle is associated with the work done by the image charge force in moving the electron from infinity to a small cut-off distance just outside the surface. We show that this…
Phononic resonators are becoming increasingly important in quantum information science, both for applications in quantum computing, communication and sensing, as well as in experiments investigating fundamental physics. Here, we study the…
We calculate the photoionization with excitation-to photoionization ratios for atomic helium and heliumlike ions at intermediate values of the photon energies. The final state interactions between the electrons are included in the lowest…
Recent studies on the solvation of atomistic and nanoscale solutes indicate that a strong coupling exists between the hydrophobic, dispersion, and electrostatic contributions to the solvation free energy, a facet not considered in current…
In this study, for the first time, in particular to astrophysics and fusion studies, how atomic nuclei embedded in the plasma environment are affected by plasma are systematically analysed. The related interactions in plasma environments…
Scattering between individual charges and collective modes in materials governs fundamental phenomena such as electrical resistance, energy dissipation, switching between different phases, and ordering. The study of such scattering requires…